N-[2-(dimethylamino)ethyl]-3-ethylsulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C21H26ClN3OS2 — CID 44928136

IUPACN-[2-(dimethylamino)ethyl]-3-ethylsulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCCSc1cccc(C(=O)N(CCN(C)C)c2nc3c(C)cccc3s2)c1.Cl
InChIInChI=1S/C21H25N3OS2.ClH/c1-5-26-17-10-7-9-16(14-17)20(25)24(13-12-23(3)4)21-22-19-15(2)8-6-11-18(19)27-21;/h6-11,14H,5,12-13H2,1-4H3;1H
InChIKeyPYYYLIQUSKCOHI-UHFFFAOYSA-N
MW436.05 g/mol
LogP5.35
Rot. Bonds7

About N-[2-(dimethylamino)ethyl]-3-ethylsulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

N-[2-(dimethylamino)ethyl]-3-ethylsulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44928136) has the molecular formula C21H26ClN3OS2 and a molecular weight of 436.05 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-ethylsulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-ethylsulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
PubChem CID44928136
Molecular FormulaC21H26ClN3OS2
Molecular Weight436.05 g/mol
Exact Mass435.12
IUPAC NameN-[2-(dimethylamino)ethyl]-3-ethylsulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCCSc1cccc(C(=O)N(CCN(C)C)c2nc3c(C)cccc3s2)c1.Cl
InChIInChI=1S/C21H25N3OS2.ClH/c1-5-26-17-10-7-9-16(14-17)20(25)24(13-12-23(3)4)21-22-19-15(2)8-6-11-18(19)27-21;/h6-11,14H,5,12-13H2,1-4H3;1H
InChIKeyPYYYLIQUSKCOHI-UHFFFAOYSA-N
XLogP5.35
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.05
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide;hydrochloride
CID 44928444
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide;hydrochloride
CID 44928239
N-[2-(dimethylamino)ethyl]-3-ethylsulfanyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41046744
N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide
CID 43962810
4-(dimethylamino)-N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7489824
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide;hydrochloride
CID 44928306
N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride
CID 16834558
N-[3-(dimethylamino)propyl]-3,4-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16808731
N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide;hydrochloride
CID 44923588
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-ethylsulfanylbenzamide;hydrochloride
CID 44931927
N-[3-(dimethylamino)propyl]-3-ethylsulfanyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41046808
methyl 4-[2-(dimethylamino)ethyl-(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate;hydrochloride
CID 44923575

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-ethylsulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-ethylsulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44928136) is N-[2-(dimethylamino)ethyl]-3-ethylsulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-ethylsulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-ethylsulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CCSc1cccc(C(=O)N(CCN(C)C)c2nc3c(C)cccc3s2)c1.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-ethylsulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The InChIKey is PYYYLIQUSKCOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS2.ClH/c1-5-26-17-10-7-9-16(14-17)20(25)24(13-12-23(3)4)21-22-19-15(2)8-6-11-18(19)27-21;/h6-11,14H,5,12-13H2,1-4H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-3-ethylsulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-3-ethylsulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 436.05 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-ethylsulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44928136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).